Computational evaluation of anticancer potential of Pleurotus sajor caju derived bioactive compounds against breast cancer targets using virtual screening

Abstract Breast cancer remains a major global health challenge, with nearly 2.3 million new cases diagnosed each year. Pleurotus sajor-caju, a nutritionally rich mushroom, contains diverse bioactive constituents—including polysaccharides, terpenoids, and phenolic compounds—recognized for their anticancer potential. This study attempts to identify and prioritize key hub proteins involved in breast cancer progression and to screen potent inhibitory compounds derived from this mushroom. Protein–protein interaction analysis highlighted ten crucial targets, including CDKN2A, ERBB2, BRCA1, TP53, ESR1, CDH1, EGF, PTEN, EGFR, and MYC. Molecular docking and dynamic simulations further revealed two promising, orally active molecules-ethyl iso-allocholate and benzyl butyl phthalate—showing strong binding affinities and inhibitory potential comparable to standard drugs such as capecitabine and veliparib. ADMET profiling indicated favourable pharmacokinetic and safety attributes. Overall, the findings support advancing these mushroom-derived compounds to in-vitro and clinical evaluations for breast cancer therapy.